4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid

C10H10Cl2FNO2 — CID 117419042

IUPAC4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
SMILESNC(CCC(=O)O)c1cc(Cl)c(F)cc1Cl
InChIInChI=1S/C10H10Cl2FNO2/c11-6-4-8(13)7(12)3-5(6)9(14)1-2-10(15)16/h3-4,9H,1-2,14H2,(H,15,16)
InChIKeyOLAADNUZQVBOOF-UHFFFAOYSA-N
MW266.10 g/mol
LogP3.00
Rot. Bonds4

About 4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid

4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid (PubChem CID 117419042) has the molecular formula C10H10Cl2FNO2 and a molecular weight of 266.10 g/mol. Its IUPAC name is 4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
PubChem CID117419042
Molecular FormulaC10H10Cl2FNO2
Molecular Weight266.10 g/mol
Exact Mass265.01
IUPAC Name4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
SMILESNC(CCC(=O)O)c1cc(Cl)c(F)cc1Cl
InChIInChI=1S/C10H10Cl2FNO2/c11-6-4-8(13)7(12)3-5(6)9(14)1-2-10(15)16/h3-4,9H,1-2,14H2,(H,15,16)
InChIKeyOLAADNUZQVBOOF-UHFFFAOYSA-N
XLogP3.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.10
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
CID 84695091
5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid
CID 116937894
4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid
CID 117413959
4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid
CID 117472459
4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid
CID 117445104
4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid
CID 117408962
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
5-amino-5-(2,5-dichlorophenyl)pentanoic acid
CID 43344691
4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714295
4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
CID 117485873
4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid (CID 117419042) is 4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid is NC(CCC(=O)O)c1cc(Cl)c(F)cc1Cl.
What is the InChIKey of 4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid?
The InChIKey is OLAADNUZQVBOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2FNO2/c11-6-4-8(13)7(12)3-5(6)9(14)1-2-10(15)16/h3-4,9H,1-2,14H2,(H,15,16).
What are the key properties of 4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid?
4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid has a molecular weight of 266.10 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid is sourced from PubChem (CID 117419042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).